5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C16H23ClN4O2 — CID 111446102

IUPAC5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCC1(O)CCCCC1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C16H23ClN4O2/c17-12-10-18-15(21-8-4-5-9-21)20-13(12)14(22)19-11-16(23)6-2-1-3-7-16/h10,23H,1-9,11H2,(H,19,22)
InChIKeyYOMFHIFBKJCBER-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.16
Rot. Bonds4

About 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 111446102) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID111446102
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCC1(O)CCCCC1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C16H23ClN4O2/c17-12-10-18-15(21-8-4-5-9-21)20-13(12)14(22)19-11-16(23)6-2-1-3-7-16/h10,23H,1-9,11H2,(H,19,22)
InChIKeyYOMFHIFBKJCBER-UHFFFAOYSA-N
XLogP2.16
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 111446102) is 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NCC1(O)CCCCC1)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is YOMFHIFBKJCBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c17-12-10-18-15(21-8-4-5-9-21)20-13(12)14(22)19-11-16(23)6-2-1-3-7-16/h10,23H,1-9,11H2,(H,19,22).
What are the key properties of 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 111446102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).