2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide

C17H27N5O3 — CID 71237338

IUPAC2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCOC3)n2)CC1
InChIInChI=1S/C17H27N5O3/c1-24-13-6-4-11(5-7-13)21-17-19-9-14(15(18)23)16(22-17)20-12-3-2-8-25-10-12/h9,11-13H,2-8,10H2,1H3,(H2,18,23)(H2,19,20,21,22)/t11?,12-,13?/m1/s1
InChIKeyPBJRYHNRBNLHDF-OTTFEQOBSA-N
MW349.44 g/mol
LogP1.54
Rot. Bonds6

About 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide

2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 71237338) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID71237338
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide
SMILESCOC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCOC3)n2)CC1
InChIInChI=1S/C17H27N5O3/c1-24-13-6-4-11(5-7-13)21-17-19-9-14(15(18)23)16(22-17)20-12-3-2-8-25-10-12/h9,11-13H,2-8,10H2,1H3,(H2,18,23)(H2,19,20,21,22)/t11?,12-,13?/m1/s1
InChIKeyPBJRYHNRBNLHDF-OTTFEQOBSA-N
XLogP1.54
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide (CID 71237338) is 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide is COC1CCC(Nc2ncc(C(N)=O)c(N[C@@H]3CCCOC3)n2)CC1.
What is the InChIKey of 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is PBJRYHNRBNLHDF-OTTFEQOBSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-24-13-6-4-11(5-7-13)21-17-19-9-14(15(18)23)16(22-17)20-12-3-2-8-25-10-12/h9,11-13H,2-8,10H2,1H3,(H2,18,23)(H2,19,20,21,22)/t11?,12-,13?/m1/s1.
What are the key properties of 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide?
2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycyclohexyl)amino]-4-[[(3R)-oxan-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).