[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone

C21H25ClN4O2 — CID 155981877

IUPAC[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone
SMILESCOc1ccccc1C1(C(=O)N2CCC(N(C)c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-25(20-23-13-15(22)14-24-20)16-7-11-26(12-8-16)19(27)21(9-10-21)17-5-3-4-6-18(17)28-2/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyKNHBCMCLLGUFRN-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.30
Rot. Bonds5

About [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone

[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone (PubChem CID 155981877) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone
PubChem CID155981877
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone
SMILESCOc1ccccc1C1(C(=O)N2CCC(N(C)c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-25(20-23-13-15(22)14-24-20)16-7-11-26(12-8-16)19(27)21(9-10-21)17-5-3-4-6-18(17)28-2/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyKNHBCMCLLGUFRN-UHFFFAOYSA-N
XLogP3.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone?
The IUPAC name of [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone (CID 155981877) is [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone?
The canonical SMILES for [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone is COc1ccccc1C1(C(=O)N2CCC(N(C)c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone?
The InChIKey is KNHBCMCLLGUFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-25(20-23-13-15(22)14-24-20)16-7-11-26(12-8-16)19(27)21(9-10-21)17-5-3-4-6-18(17)28-2/h3-6,13-14,16H,7-12H2,1-2H3.
What are the key properties of [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone?
[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone has a molecular weight of 400.91 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-[1-(2-methoxyphenyl)cyclopropyl]methanone is sourced from PubChem (CID 155981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).