2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

C18H21N7OS — CID 59199595

IUPAC2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NC[C@@H](N)Cc3cscn3)ncc2C(N)=O)c1
InChIInChI=1S/C18H21N7OS/c1-11-3-2-4-13(5-11)24-17-15(16(20)26)8-22-18(25-17)21-7-12(19)6-14-9-27-10-23-14/h2-5,8-10,12H,6-7,19H2,1H3,(H2,20,26)(H2,21,22,24,25)/t12-/m0/s1
InChIKeyDYZSFJOVHOBNCZ-LBPRGKRZSA-N
MW383.48 g/mol
LogP2.07
Rot. Bonds8

About 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 59199595) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID59199595
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(NC[C@@H](N)Cc3cscn3)ncc2C(N)=O)c1
InChIInChI=1S/C18H21N7OS/c1-11-3-2-4-13(5-11)24-17-15(16(20)26)8-22-18(25-17)21-7-12(19)6-14-9-27-10-23-14/h2-5,8-10,12H,6-7,19H2,1H3,(H2,20,26)(H2,21,22,24,25)/t12-/m0/s1
InChIKeyDYZSFJOVHOBNCZ-LBPRGKRZSA-N
XLogP2.07
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 59199595) is 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(NC[C@@H](N)Cc3cscn3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is DYZSFJOVHOBNCZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-11-3-2-4-13(5-11)24-17-15(16(20)26)8-22-18(25-17)21-7-12(19)6-14-9-27-10-23-14/h2-5,8-10,12H,6-7,19H2,1H3,(H2,20,26)(H2,21,22,24,25)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).