4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one

C17H24N6O — CID 168747797

IUPAC4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
SMILESNc1ccn(-c2ccc(CNC3C[C@@H](N)C[C@@H](N)C3)cc2)c(=O)n1
InChIInChI=1S/C17H24N6O/c18-12-7-13(19)9-14(8-12)21-10-11-1-3-15(4-2-11)23-6-5-16(20)22-17(23)24/h1-6,12-14,21H,7-10,18-19H2,(H2,20,22,24)/t12-,13+,14?
InChIKeyMECAAMJTNVSRQP-PBWFPOADSA-N
MW328.42 g/mol
LogP0.11
Rot. Bonds4

About 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one (PubChem CID 168747797) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
PubChem CID168747797
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
SMILESNc1ccn(-c2ccc(CNC3C[C@@H](N)C[C@@H](N)C3)cc2)c(=O)n1
InChIInChI=1S/C17H24N6O/c18-12-7-13(19)9-14(8-12)21-10-11-1-3-15(4-2-11)23-6-5-16(20)22-17(23)24/h1-6,12-14,21H,7-10,18-19H2,(H2,20,22,24)/t12-,13+,14?
InChIKeyMECAAMJTNVSRQP-PBWFPOADSA-N
XLogP0.11
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
CID 168747831
4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)amino]methyl]phenyl]pyrimidin-2-one
CID 155006351
4-amino-1-[4-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]phenyl]pyrimidin-2-one
CID 167383606
4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one
CID 154650543
4-amino-1-[4-(2-aminopropyl)phenyl]pyrimidin-2-one;cyclopentanamine
CID 154652181
4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
CID 168747626
4-amino-1-[4-[[[(1S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
CID 154651541
2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide
CID 154652495
4-amino-1-[4-[2-[[(3R)-3-aminocyclopentyl]-ethylamino]propyl]phenyl]pyrimidin-2-one
CID 168747843
4-amino-1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]pyrimidin-2-one
CID 167383261
N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008591
4-amino-1-[4-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propyl]phenyl]pyrimidin-2-one
CID 154651025

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one (CID 168747797) is 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one is Nc1ccn(-c2ccc(CNC3C[C@@H](N)C[C@@H](N)C3)cc2)c(=O)n1.
What is the InChIKey of 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one?
The InChIKey is MECAAMJTNVSRQP-PBWFPOADSA-N. The full InChI is InChI=1S/C17H24N6O/c18-12-7-13(19)9-14(8-12)21-10-11-1-3-15(4-2-11)23-6-5-16(20)22-17(23)24/h1-6,12-14,21H,7-10,18-19H2,(H2,20,22,24)/t12-,13+,14?.
What are the key properties of 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one has a molecular weight of 328.42 g/mol, XLogP of 0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 168747797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).