(1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide

C21H34N4O2 — CID 162625750

IUPAC(1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)NC2CC2)CC[C@@H]1Nc1nc(C)ncc1CCC
InChIInChI=1S/C21H34N4O2/c1-4-6-16-13-22-14(3)23-20(16)25-18-10-7-15(12-19(18)27-11-5-2)21(26)24-17-8-9-17/h13,15,17-19H,4-12H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18-,19-/m0/s1
InChIKeyOZXIMMLHUNSYSS-SNRMKQJTSA-N
MW374.53 g/mol
LogP3.39
Rot. Bonds9

About (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide

(1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide (PubChem CID 162625750) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide
PubChem CID162625750
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name(1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@H]1C[C@@H](C(=O)NC2CC2)CC[C@@H]1Nc1nc(C)ncc1CCC
InChIInChI=1S/C21H34N4O2/c1-4-6-16-13-22-14(3)23-20(16)25-18-10-7-15(12-19(18)27-11-5-2)21(26)24-17-8-9-17/h13,15,17-19H,4-12H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18-,19-/m0/s1
InChIKeyOZXIMMLHUNSYSS-SNRMKQJTSA-N
XLogP3.39
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide (CID 162625750) is (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide is CCCO[C@H]1C[C@@H](C(=O)NC2CC2)CC[C@@H]1Nc1nc(C)ncc1CCC.
What is the InChIKey of (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide?
The InChIKey is OZXIMMLHUNSYSS-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-6-16-13-22-14(3)23-20(16)25-18-10-7-15(12-19(18)27-11-5-2)21(26)24-17-8-9-17/h13,15,17-19H,4-12H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18-,19-/m0/s1.
What are the key properties of (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide?
(1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-cyclopropyl-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 162625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).