4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide

C22H31N7O5S — CID 155732101

IUPAC4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC=C(NS(N)(=O)=O)[C@H](NC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2CO)nc1N)C(=O)NC
InChIInChI=1S/C22H31N7O5S/c1-11-16(20(31)27-17(21(32)25-6)12(2)29-35(24,33)34)18(23)28-19(26-11)15-8-7-14(22(3,4)5)9-13(15)10-30/h7-9,17,29-30H,2,10H2,1,3-6H3,(H,25,32)(H,27,31)(H2,23,26,28)(H2,24,33,34)/t17-/m0/s1
InChIKeyAPAVNSVRSGEFPO-KRWDZBQOSA-N
MW505.60 g/mol
LogP-0.02
Rot. Bonds8

About 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide

4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 155732101) has the molecular formula C22H31N7O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID155732101
Molecular FormulaC22H31N7O5S
Molecular Weight505.60 g/mol
Exact Mass505.21
IUPAC Name4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide
SMILESC=C(NS(N)(=O)=O)[C@H](NC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2CO)nc1N)C(=O)NC
InChIInChI=1S/C22H31N7O5S/c1-11-16(20(31)27-17(21(32)25-6)12(2)29-35(24,33)34)18(23)28-19(26-11)15-8-7-14(22(3,4)5)9-13(15)10-30/h7-9,17,29-30H,2,10H2,1,3-6H3,(H,25,32)(H,27,31)(H2,23,26,28)(H2,24,33,34)/t17-/m0/s1
InChIKeyAPAVNSVRSGEFPO-KRWDZBQOSA-N
XLogP-0.02
TPSA202.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-(4-tert-butyl-2-hydroxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 155338271
[5-tert-butyl-2-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)phenyl]methanol
CID 160904749
2-(4-tert-butyl-2-hydroxyphenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
CID 153315877
methyl 4-amino-2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 106820046
4-amino-2-(2-methoxy-4-methylphenyl)-6-methylpyrimidine-5-carboxamide
CID 106793665
(8S,11S,14S)-14-[[2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis(3-amino-2-hydroxypropoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 170430255
(8S,11S,14S)-14-[[(2S)-2-[[4-amino-2-(4-tert-butyl-2-cyanophenyl)-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 155365465
4-amino-6-methyl-2-(2-methylphenyl)pyrimidine-5-carboxamide
CID 116648136
4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-N-methylbenzamide
CID 162626905
4-amino-6-methyl-2-(4-methyl-3-pyridinyl)pyrimidine-5-carboxylic acid
CID 114879069
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 55843166
4-amino-2-(5-bromo-2-methylphenyl)-6-methylpyrimidine-5-carboxamide
CID 112751747

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide (CID 155732101) is 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide is C=C(NS(N)(=O)=O)[C@H](NC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2CO)nc1N)C(=O)NC.
What is the InChIKey of 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is APAVNSVRSGEFPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N7O5S/c1-11-16(20(31)27-17(21(32)25-6)12(2)29-35(24,33)34)18(23)28-19(26-11)15-8-7-14(22(3,4)5)9-13(15)10-30/h7-9,17,29-30H,2,10H2,1,3-6H3,(H,25,32)(H,27,31)(H2,23,26,28)(H2,24,33,34)/t17-/m0/s1.
What are the key properties of 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide?
4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 505.60 g/mol, XLogP of -0.02, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-tert-butyl-2-(hydroxymethyl)phenyl]-6-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(sulfamoylamino)but-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155732101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).