4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

About 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447269) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name	4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID	146447269
Molecular Formula	C30H34N4O3
Molecular Weight	498.63 g/mol
Exact Mass	498.26
IUPAC Name	4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILES	CN(C[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C1CC1
InChI	InChI=1S/C30H34N4O3/c1-33(27-12-13-27)20-26(18-28-29(35)30(36)32-21-31-28)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)19-34-14-16-37-17-15-34/h4-11,21,26-27,35H,12-20H2,1H3,(H,31,32,36)/t26-/m1/s1
InChIKey	OFSJKJSVVNDJOJ-AREMUKBSSA-N
XLogP	3.13
TPSA	81.69 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447269) is 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is CN(C[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C1CC1.

What is the InChIKey of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

The InChIKey is OFSJKJSVVNDJOJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-33(27-12-13-27)20-26(18-28-29(35)30(36)32-21-31-28)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)19-34-14-16-37-17-15-34/h4-11,21,26-27,35H,12-20H2,1H3,(H,31,32,36)/t26-/m1/s1.

What are the key properties of 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?

4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 498.63 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).