4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide

C19H31N5O3 — CID 71237369

IUPAC4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C19H31N5O3/c1-27-15-8-6-12(7-9-15)23-19-21-11-16(17(20)26)18(24-19)22-13-4-2-3-5-14(25)10-13/h11-15,25H,2-10H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12?,13-,14+,15?/m1/s1
InChIKeyVTGGDGQTKJGKBY-FUUBYGMNSA-N
MW377.49 g/mol
LogP2.05
Rot. Bonds6

About 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide

4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 71237369) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID71237369
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C19H31N5O3/c1-27-15-8-6-12(7-9-15)23-19-21-11-16(17(20)26)18(24-19)22-13-4-2-3-5-14(25)10-13/h11-15,25H,2-10H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12?,13-,14+,15?/m1/s1
InChIKeyVTGGDGQTKJGKBY-FUUBYGMNSA-N
XLogP2.05
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 71237369) is 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide is COC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCC[C@H](O)C3)n2)CC1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is VTGGDGQTKJGKBY-FUUBYGMNSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-27-15-8-6-12(7-9-15)23-19-21-11-16(17(20)26)18(24-19)22-13-4-2-3-5-14(25)10-13/h11-15,25H,2-10H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12?,13-,14+,15?/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide?
4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).