1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea

C18H18N4O3 — CID 10382487

IUPAC1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccn2)[C@@H]1O
InChIInChI=1S/C18H18N4O3/c1-18(2)16(23)15(12-9-11(10-19)6-7-13(12)25-18)22-17(24)21-14-5-3-4-8-20-14/h3-9,15-16,23H,1-2H3,(H2,20,21,22,24)/t15-,16+/m1/s1
InChIKeyNJMBRYRDHWBNEQ-CVEARBPZSA-N
MW338.37 g/mol
LogP2.35
Rot. Bonds2

About 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea

1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea (PubChem CID 10382487) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea
PubChem CID10382487
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccn2)[C@@H]1O
InChIInChI=1S/C18H18N4O3/c1-18(2)16(23)15(12-9-11(10-19)6-7-13(12)25-18)22-17(24)21-14-5-3-4-8-20-14/h3-9,15-16,23H,1-2H3,(H2,20,21,22,24)/t15-,16+/m1/s1
InChIKeyNJMBRYRDHWBNEQ-CVEARBPZSA-N
XLogP2.35
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea (CID 10382487) is 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccccn2)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea?
The InChIKey is NJMBRYRDHWBNEQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2)16(23)15(12-9-11(10-19)6-7-13(12)25-18)22-17(24)21-14-5-3-4-8-20-14/h3-9,15-16,23H,1-2H3,(H2,20,21,22,24)/t15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea?
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea has a molecular weight of 338.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-pyridin-2-ylurea is sourced from PubChem (CID 10382487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).