2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

C18H23N7O2 — CID 66792045

IUPAC2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCN(CCC(N)=O)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
InChIInChI=1S/C18H23N7O2/c1-25(9-8-15(19)26)13-6-4-12(5-7-13)23-18-21-10-14(16(20)27)17(24-18)22-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,26)(H2,20,27)(H2,21,22,23,24)
InChIKeyZTYGMNCXGRTDBW-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.21
Rot. Bonds9

About 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide

2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (PubChem CID 66792045) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID66792045
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESCN(CCC(N)=O)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1
InChIInChI=1S/C18H23N7O2/c1-25(9-8-15(19)26)13-6-4-12(5-7-13)23-18-21-10-14(16(20)27)17(24-18)22-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,26)(H2,20,27)(H2,21,22,23,24)
InChIKeyZTYGMNCXGRTDBW-UHFFFAOYSA-N
XLogP1.21
TPSA139.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylamino)-2-[4-[methyl(propanoyl)amino]anilino]pyrimidine-5-carboxamide
CID 58014826
4-(cyclobutylamino)-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 58014750
propan-2-yl N-[4-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-N-methylcarbamate
CID 58014926
4-(cyclopropylamino)-2-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 44594230
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-(cyclopropylamino)-2-[4-(2-methoxyethylsulfamoyl)anilino]pyrimidine-5-carboxamide
CID 58014791
4-(cyclopropylamino)-2-[4-[2-(methylcarbamoyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 66783455
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
2-[[1-(2-amino-2-oxoethyl)indazol-6-yl]amino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014951
4-(cyclopropylamino)-2-[4-[4-(2-methoxyacetyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
CID 44594663
4-(cyclopropylamino)-2-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014756
4-[(4-aminocyclohexyl)amino]-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44596071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide (CID 66792045) is 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is CN(CCC(N)=O)c1ccc(Nc2ncc(C(N)=O)c(NC3CC3)n2)cc1.
What is the InChIKey of 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The InChIKey is ZTYGMNCXGRTDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-25(9-8-15(19)26)13-6-4-12(5-7-13)23-18-21-10-14(16(20)27)17(24-18)22-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,19,26)(H2,20,27)(H2,21,22,23,24).
What are the key properties of 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide?
2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 66792045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).