2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide

C20H31N5O3 — CID 157015822

IUPAC2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1cnc(N)nc1C
InChIInChI=1S/C20H31N5O3/c1-3-9-28-17-10-13(18(26)24-14-5-4-6-14)7-8-16(17)25-19(27)15-11-22-20(21)23-12(15)2/h11,13-14,16-17H,3-10H2,1-2H3,(H,24,26)(H,25,27)(H2,21,22,23)/t13-,16+,17+/m0/s1
InChIKeyHHBYEXRJGJEEOM-IAOVAPTHSA-N
MW389.50 g/mol
LogP1.73
Rot. Bonds7

About 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide

2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 157015822) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide
PubChem CID157015822
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1cnc(N)nc1C
InChIInChI=1S/C20H31N5O3/c1-3-9-28-17-10-13(18(26)24-14-5-4-6-14)7-8-16(17)25-19(27)15-11-22-20(21)23-12(15)2/h11,13-14,16-17H,3-10H2,1-2H3,(H,24,26)(H,25,27)(H2,21,22,23)/t13-,16+,17+/m0/s1
InChIKeyHHBYEXRJGJEEOM-IAOVAPTHSA-N
XLogP1.73
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide (CID 157015822) is 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1cnc(N)nc1C.
What is the InChIKey of 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is HHBYEXRJGJEEOM-IAOVAPTHSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-3-9-28-17-10-13(18(26)24-14-5-4-6-14)7-8-16(17)25-19(27)15-11-22-20(21)23-12(15)2/h11,13-14,16-17H,3-10H2,1-2H3,(H,24,26)(H,25,27)(H2,21,22,23)/t13-,16+,17+/m0/s1.
What are the key properties of 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide?
2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 157015822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).