4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride

C27H28Cl2N4O2 — CID 171669139

IUPAC4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride
SMILESCc1ccc(C2CN(Cc3ccccc3)CC2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1.Cl
InChIInChI=1S/C27H27ClN4O2.ClH/c1-18-11-12-25(34-18)22-17-32(15-19-7-3-2-4-8-19)16-21(22)24-13-26(33)31-27(30-24)29-14-20-9-5-6-10-23(20)28;/h2-13,21-22H,14-17H2,1H3,(H2,29,30,31,33);1H
InChIKeyVFAJBJGMLZYKBB-UHFFFAOYSA-N
MW511.45 g/mol
LogP5.74
Rot. Bonds7

About 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride

4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride (PubChem CID 171669139) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride
PubChem CID171669139
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC Name4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride
SMILESCc1ccc(C2CN(Cc3ccccc3)CC2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1.Cl
InChIInChI=1S/C27H27ClN4O2.ClH/c1-18-11-12-25(34-18)22-17-32(15-19-7-3-2-4-8-19)16-21(22)24-13-26(33)31-27(30-24)29-14-20-9-5-6-10-23(20)28;/h2-13,21-22H,14-17H2,1H3,(H2,29,30,31,33);1H
InChIKeyVFAJBJGMLZYKBB-UHFFFAOYSA-N
XLogP5.74
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,4R)-1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(3-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135993652
2-[(2-chlorophenyl)methylamino]-4-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136869371
2-[(2-chlorophenyl)methylamino]-4-(1-methyl-5-oxopyrrolidin-3-yl)-1H-pyrimidin-6-one
CID 136881846
2-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135719651
(3aR,6aS)-2-[(2-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916053
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
4-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760193
2-[(4-chlorophenyl)methylamino]-4-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136682273
(3R,4R)-1-benzyl-N-[(2-chlorophenyl)methyl]-3-phenylpiperidin-4-amine
CID 7441557
4-[(3S)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136860896
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112915465
4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-2-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136673401

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride (CID 171669139) is 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride is Cc1ccc(C2CN(Cc3ccccc3)CC2c2cc(=O)[nH]c(NCc3ccccc3Cl)n2)o1.Cl.
What is the InChIKey of 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is VFAJBJGMLZYKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2.ClH/c1-18-11-12-25(34-18)22-17-32(15-19-7-3-2-4-8-19)16-21(22)24-13-26(33)31-27(30-24)29-14-20-9-5-6-10-23(20)28;/h2-13,21-22H,14-17H2,1H3,(H2,29,30,31,33);1H.
What are the key properties of 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride?
4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 511.45 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-[(2-chlorophenyl)methylamino]-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 171669139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).