2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

C22H25ClN4O3 — CID 110250730

IUPAC2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O
InChIInChI=1S/C22H25ClN4O3/c1-14-18(19(24)28)12-25-20(26-14)15-6-9-27(13-15)21(29)22(7-10-30-11-8-22)16-2-4-17(23)5-3-16/h2-5,12,15H,6-11,13H2,1H3,(H2,24,28)
InChIKeyKUXLBSBPQQDRHY-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.60
Rot. Bonds4

About 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (PubChem CID 110250730) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
PubChem CID110250730
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O
InChIInChI=1S/C22H25ClN4O3/c1-14-18(19(24)28)12-25-20(26-14)15-6-9-27(13-15)21(29)22(7-10-30-11-8-22)16-2-4-17(23)5-3-16/h2-5,12,15H,6-11,13H2,1H3,(H2,24,28)
InChIKeyKUXLBSBPQQDRHY-UHFFFAOYSA-N
XLogP2.60
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (CID 110250730) is 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is Cc1nc(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is KUXLBSBPQQDRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-14-18(19(24)28)12-25-20(26-14)15-6-9-27(13-15)21(29)22(7-10-30-11-8-22)16-2-4-17(23)5-3-16/h2-5,12,15H,6-11,13H2,1H3,(H2,24,28).
What are the key properties of 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide?
2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)oxane-4-carbonyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110250730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).