4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol

C19H21ClN2O2 — CID 20970290

IUPAC4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol
SMILESCOc1cccc(C2=NC(C)(C)NC(c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C19H21ClN2O2/c1-19(2)21-16(12-5-4-6-14(9-12)24-3)11-17(22-19)15-10-13(20)7-8-18(15)23/h4-10,17,22-23H,11H2,1-3H3
InChIKeyQCROZAMTXGFGND-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.31
Rot. Bonds3

About 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol

4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol (PubChem CID 20970290) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol
PubChem CID20970290
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol
SMILESCOc1cccc(C2=NC(C)(C)NC(c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C19H21ClN2O2/c1-19(2)21-16(12-5-4-6-14(9-12)24-3)11-17(22-19)15-10-13(20)7-8-18(15)23/h4-10,17,22-23H,11H2,1-3H3
InChIKeyQCROZAMTXGFGND-UHFFFAOYSA-N
XLogP4.31
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol?
The IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol (CID 20970290) is 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol is COc1cccc(C2=NC(C)(C)NC(c3cc(Cl)ccc3O)C2)c1.
What is the InChIKey of 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol?
The InChIKey is QCROZAMTXGFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-19(2)21-16(12-5-4-6-14(9-12)24-3)11-17(22-19)15-10-13(20)7-8-18(15)23/h4-10,17,22-23H,11H2,1-3H3.
What are the key properties of 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol?
4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol has a molecular weight of 344.84 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(3-methoxyphenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidin-6-yl]phenol is sourced from PubChem (CID 20970290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).