4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one

C18H25N5O — CID 168747626

IUPAC4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
SMILESCCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)[C@H]1CC[C@H](N)C1
InChIInChI=1S/C18H25N5O/c1-2-22(16-8-5-14(19)11-16)12-13-3-6-15(7-4-13)23-10-9-17(20)21-18(23)24/h3-4,6-7,9-10,14,16H,2,5,8,11-12,19H2,1H3,(H2,20,21,24)/t14-,16-/m0/s1
InChIKeyCLTWUQYSPHXPLC-HOCLYGCPSA-N
MW327.43 g/mol
LogP1.52
Rot. Bonds5

About 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one (PubChem CID 168747626) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
PubChem CID168747626
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
SMILESCCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)[C@H]1CC[C@H](N)C1
InChIInChI=1S/C18H25N5O/c1-2-22(16-8-5-14(19)11-16)12-13-3-6-15(7-4-13)23-10-9-17(20)21-18(23)24/h3-4,6-7,9-10,14,16H,2,5,8,11-12,19H2,1H3,(H2,20,21,24)/t14-,16-/m0/s1
InChIKeyCLTWUQYSPHXPLC-HOCLYGCPSA-N
XLogP1.52
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one (CID 168747626) is 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one is CCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)[C@H]1CC[C@H](N)C1.
What is the InChIKey of 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one?
The InChIKey is CLTWUQYSPHXPLC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-22(16-8-5-14(19)11-16)12-13-3-6-15(7-4-13)23-10-9-17(20)21-18(23)24/h3-4,6-7,9-10,14,16H,2,5,8,11-12,19H2,1H3,(H2,20,21,24)/t14-,16-/m0/s1.
What are the key properties of 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one has a molecular weight of 327.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 168747626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).