4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol

About 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol

4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol (PubChem CID 160568865) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol.

Molecular Properties

Compound Name	4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol
PubChem CID	160568865
Molecular Formula	C27H29N3O3
Molecular Weight	443.55 g/mol
Exact Mass	443.22
IUPAC Name	4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol
SMILES	C=C1NC=NC(C(CO)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)=C1O
InChI	InChI=1S/C27H29N3O3/c1-20-27(32)26(29-19-28-20)25(18-31)16-23-8-4-21(5-9-23)2-3-22-6-10-24(11-7-22)17-30-12-14-33-15-13-30/h4-11,19,25,31-32H,1,12-18H2,(H,28,29)
InChIKey	REQXKJWXGTXTRN-UHFFFAOYSA-N
XLogP	2.98
TPSA	77.32 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
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-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol?

The IUPAC name of 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol (CID 160568865) is 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol.

What is the SMILES notation for 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol?

The canonical SMILES for 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol is C=C1NC=NC(C(CO)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)=C1O.

What is the InChIKey of 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol?

The InChIKey is REQXKJWXGTXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-27(32)26(29-19-28-20)25(18-31)16-23-8-4-21(5-9-23)2-3-22-6-10-24(11-7-22)17-30-12-14-33-15-13-30/h4-11,19,25,31-32H,1,12-18H2,(H,28,29).

What are the key properties of 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol?

4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol has a molecular weight of 443.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-hydroxy-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-6-methylidene-1H-pyrimidin-5-ol is sourced from PubChem (CID 160568865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).