N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide

C17H21N5O4 — CID 40799323

IUPACN-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H21N5O4/c1-9(19-11-5-7-12(8-6-11)20-10(2)23)14(24)13-15(18)21(3)17(26)22(4)16(13)25/h5-9,19H,18H2,1-4H3,(H,20,23)/t9-/m0/s1
InChIKeyKSAHGCPYPWXEIQ-VIFPVBQESA-N
MW359.39 g/mol
LogP0.31
Rot. Bonds5

About N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide

N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide (PubChem CID 40799323) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide
PubChem CID40799323
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC NameN-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H21N5O4/c1-9(19-11-5-7-12(8-6-11)20-10(2)23)14(24)13-15(18)21(3)17(26)22(4)16(13)25/h5-9,19H,18H2,1-4H3,(H,20,23)/t9-/m0/s1
InChIKeyKSAHGCPYPWXEIQ-VIFPVBQESA-N
XLogP0.31
TPSA128.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-5-[2-[3-benzyl-4-(difluoromethoxy)anilino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42926185
ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)amino]benzoate
CID 16654015
6-amino-5-[(2R)-2-(4-fluorophenyl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27171786
6-amino-1,3-dimethyl-5-[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]pyrimidine-2,4-dione
CID 40803849
6-amino-5-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27994620
[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 40898363
N-[4-(2-aminopropanoyl)phenyl]acetamide
CID 70449840
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
6-amino-5-[2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 51168283
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
N-[4-[1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)propylideneamino]phenyl]acetamide
CID 1399913
(2S)-2-(4-acetamidoanilino)-N-tert-butylpropanamide
CID 35994885

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide (CID 40799323) is N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(N[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide?
The InChIKey is KSAHGCPYPWXEIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H21N5O4/c1-9(19-11-5-7-12(8-6-11)20-10(2)23)14(24)13-15(18)21(3)17(26)22(4)16(13)25/h5-9,19H,18H2,1-4H3,(H,20,23)/t9-/m0/s1.
What are the key properties of N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide?
N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide has a molecular weight of 359.39 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-1-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-1-oxopropan-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 40799323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).