2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide

C19H29N5O2 — CID 71237568

IUPAC2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
SMILESCCOC1CCC(Nc2ncc(C(N)=O)c(NC34CC(C)(C3)C4)n2)CC1
InChIInChI=1S/C19H29N5O2/c1-3-26-13-6-4-12(5-7-13)22-17-21-8-14(15(20)25)16(23-17)24-19-9-18(2,10-19)11-19/h8,12-13H,3-7,9-11H2,1-2H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyLNTOKZIJXGPVGR-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.69
Rot. Bonds7

About 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide

2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (PubChem CID 71237568) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
PubChem CID71237568
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
SMILESCCOC1CCC(Nc2ncc(C(N)=O)c(NC34CC(C)(C3)C4)n2)CC1
InChIInChI=1S/C19H29N5O2/c1-3-26-13-6-4-12(5-7-13)22-17-21-8-14(15(20)25)16(23-17)24-19-9-18(2,10-19)11-19/h8,12-13H,3-7,9-11H2,1-2H3,(H2,20,25)(H2,21,22,23,24)
InChIKeyLNTOKZIJXGPVGR-UHFFFAOYSA-N
XLogP2.69
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide (CID 71237568) is 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is CCOC1CCC(Nc2ncc(C(N)=O)c(NC34CC(C)(C3)C4)n2)CC1.
What is the InChIKey of 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
The InChIKey is LNTOKZIJXGPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-3-26-13-6-4-12(5-7-13)22-17-21-8-14(15(20)25)16(23-17)24-19-9-18(2,10-19)11-19/h8,12-13H,3-7,9-11H2,1-2H3,(H2,20,25)(H2,21,22,23,24).
What are the key properties of 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide?
2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycyclohexyl)amino]-4-[(3-methyl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).