propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate

C20H26N6O3 — CID 44593945

IUPACpropan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1
InChIInChI=1S/C20H26N6O3/c1-12(2)29-20(28)26(3)15-9-7-14(8-10-15)24-19-22-11-16(17(21)27)18(25-19)23-13-5-4-6-13/h7-13H,4-6H2,1-3H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyNAIJVVKKUSFRCW-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.26
Rot. Bonds7

About propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate

propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate (PubChem CID 44593945) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate
PubChem CID44593945
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Namepropan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1
InChIInChI=1S/C20H26N6O3/c1-12(2)29-20(28)26(3)15-9-7-14(8-10-15)24-19-22-11-16(17(21)27)18(25-19)23-13-5-4-6-13/h7-13H,4-6H2,1-3H3,(H2,21,27)(H2,22,23,24,25)
InChIKeyNAIJVVKKUSFRCW-UHFFFAOYSA-N
XLogP3.26
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate with MolForge

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Related Compounds

C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
8-butyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330228
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 43
CID 5330229
Pyrido[2,3-d]pyrimidin-7-one 17
CID 5330344
4-[(2-Azanylpyrimidin-4-Yl)amino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide
CID 102515537
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 35
CID 5330221
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 33
CID 5330219
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 52
CID 5330238
8-(2-methoxyethyl)-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330239

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate (CID 44593945) is propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate is CC(C)OC(=O)N(C)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1.
What is the InChIKey of propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate?
The InChIKey is NAIJVVKKUSFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12(2)29-20(28)26(3)15-9-7-14(8-10-15)24-19-22-11-16(17(21)27)18(25-19)23-13-5-4-6-13/h7-13H,4-6H2,1-3H3,(H2,21,27)(H2,22,23,24,25).
What are the key properties of propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate?
propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate has a molecular weight of 398.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[5-carbamoyl-4-(cyclobutylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 44593945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).