1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one

C20H29N5O — CID 154651621

IUPAC1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one
SMILESCNc1ccn(-c2ccc(CC(C)N(C)[C@H]3CC[C@@H](N)C3)cc2)c(=O)n1
InChIInChI=1S/C20H29N5O/c1-14(24(3)18-9-6-16(21)13-18)12-15-4-7-17(8-5-15)25-11-10-19(22-2)23-20(25)26/h4-5,7-8,10-11,14,16,18H,6,9,12-13,21H2,1-3H3,(H,22,23,26)/t14?,16-,18+/m1/s1
InChIKeyKJEPQQSZTQTBPW-FLSRDWRNSA-N
MW355.49 g/mol
LogP2.02
Rot. Bonds6

About 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one

1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one (PubChem CID 154651621) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one
PubChem CID154651621
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one
SMILESCNc1ccn(-c2ccc(CC(C)N(C)[C@H]3CC[C@@H](N)C3)cc2)c(=O)n1
InChIInChI=1S/C20H29N5O/c1-14(24(3)18-9-6-16(21)13-18)12-15-4-7-17(8-5-15)25-11-10-19(22-2)23-20(25)26/h4-5,7-8,10-11,14,16,18H,6,9,12-13,21H2,1-3H3,(H,22,23,26)/t14?,16-,18+/m1/s1
InChIKeyKJEPQQSZTQTBPW-FLSRDWRNSA-N
XLogP2.02
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one?
The IUPAC name of 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one (CID 154651621) is 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one?
The canonical SMILES for 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one is CNc1ccn(-c2ccc(CC(C)N(C)[C@H]3CC[C@@H](N)C3)cc2)c(=O)n1.
What is the InChIKey of 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one?
The InChIKey is KJEPQQSZTQTBPW-FLSRDWRNSA-N. The full InChI is InChI=1S/C20H29N5O/c1-14(24(3)18-9-6-16(21)13-18)12-15-4-7-17(8-5-15)25-11-10-19(22-2)23-20(25)26/h4-5,7-8,10-11,14,16,18H,6,9,12-13,21H2,1-3H3,(H,22,23,26)/t14?,16-,18+/m1/s1.
What are the key properties of 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one?
1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one has a molecular weight of 355.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(1S,3R)-3-aminocyclopentyl]-methylamino]propyl]phenyl]-4-(methylamino)pyrimidin-2-one is sourced from PubChem (CID 154651621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).