2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C18H22N4O — CID 136683639

IUPAC2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nc2c1CCC2
InChIInChI=1S/C18H22N4O/c23-17-15-4-3-5-16(15)20-18(21-17)19-14-8-6-13(7-9-14)12-22-10-1-2-11-22/h6-9H,1-5,10-12H2,(H2,19,20,21,23)
InChIKeyHURPGZNQOISCGA-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.60
Rot. Bonds4

About 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 136683639) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID136683639
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nc2c1CCC2
InChIInChI=1S/C18H22N4O/c23-17-15-4-3-5-16(15)20-18(21-17)19-14-8-6-13(7-9-14)12-22-10-1-2-11-22/h6-9H,1-5,10-12H2,(H2,19,20,21,23)
InChIKeyHURPGZNQOISCGA-UHFFFAOYSA-N
XLogP2.60
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744
2-(4-phenoxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779052
2-(3-bromoanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611937
6-benzyl-2-(4-propan-2-yloxyanilino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136778863
6-[(4-fluorophenyl)methyl]-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683660
4-ethyl-2-[4-(piperidin-1-ylmethyl)anilino]-1H-pyrimidin-6-one
CID 136683576
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611942
2-(naphthalen-1-ylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611977
2-(1,3-benzoxazol-2-ylamino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135436391
2-(3-fluoro-4-methoxyanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741489

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 136683639) is 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(Nc2ccc(CN3CCCC3)cc2)nc2c1CCC2.
What is the InChIKey of 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is HURPGZNQOISCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-17-15-4-3-5-16(15)20-18(21-17)19-14-8-6-13(7-9-14)12-22-10-1-2-11-22/h6-9H,1-5,10-12H2,(H2,19,20,21,23).
What are the key properties of 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 310.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136683639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).