1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea

C18H22N4O2 — CID 129352922

IUPAC1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea
SMILESCc1ncc2c(n1)CC[C@@H](NC(=O)N[C@H](C)c1cccc(O)c1)C2
InChIInChI=1S/C18H22N4O2/c1-11(13-4-3-5-16(23)9-13)20-18(24)22-15-6-7-17-14(8-15)10-19-12(2)21-17/h3-5,9-11,15,23H,6-8H2,1-2H3,(H2,20,22,24)/t11-,15-/m1/s1
InChIKeyOGDNKQFVJSDYRS-IAQYHMDHSA-N
MW326.40 g/mol
LogP2.41
Rot. Bonds3

About 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea

1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea (PubChem CID 129352922) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea
PubChem CID129352922
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea
SMILESCc1ncc2c(n1)CC[C@@H](NC(=O)N[C@H](C)c1cccc(O)c1)C2
InChIInChI=1S/C18H22N4O2/c1-11(13-4-3-5-16(23)9-13)20-18(24)22-15-6-7-17-14(8-15)10-19-12(2)21-17/h3-5,9-11,15,23H,6-8H2,1-2H3,(H2,20,22,24)/t11-,15-/m1/s1
InChIKeyOGDNKQFVJSDYRS-IAQYHMDHSA-N
XLogP2.41
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea?
The IUPAC name of 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea (CID 129352922) is 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea is Cc1ncc2c(n1)CC[C@@H](NC(=O)N[C@H](C)c1cccc(O)c1)C2.
What is the InChIKey of 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea?
The InChIKey is OGDNKQFVJSDYRS-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11(13-4-3-5-16(23)9-13)20-18(24)22-15-6-7-17-14(8-15)10-19-12(2)21-17/h3-5,9-11,15,23H,6-8H2,1-2H3,(H2,20,22,24)/t11-,15-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea?
1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea has a molecular weight of 326.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]urea is sourced from PubChem (CID 129352922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).