3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol

C20H20N4O — CID 66714940

IUPAC3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol
SMILESNc1ncc(CN[C@@H]2C[C@H]2c2ccc(-c3cccc(O)c3)cc2)cn1
InChIInChI=1S/C20H20N4O/c21-20-23-11-13(12-24-20)10-22-19-9-18(19)15-6-4-14(5-7-15)16-2-1-3-17(25)8-16/h1-8,11-12,18-19,22,25H,9-10H2,(H2,21,23,24)/t18-,19+/m0/s1
InChIKeyLHGWKSSSHJWPDK-RBUKOAKNSA-N
MW332.41 g/mol
LogP3.08
Rot. Bonds5

About 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol

3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol (PubChem CID 66714940) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol
PubChem CID66714940
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol
SMILESNc1ncc(CN[C@@H]2C[C@H]2c2ccc(-c3cccc(O)c3)cc2)cn1
InChIInChI=1S/C20H20N4O/c21-20-23-11-13(12-24-20)10-22-19-9-18(19)15-6-4-14(5-7-15)16-2-1-3-17(25)8-16/h1-8,11-12,18-19,22,25H,9-10H2,(H2,21,23,24)/t18-,19+/m0/s1
InChIKeyLHGWKSSSHJWPDK-RBUKOAKNSA-N
XLogP3.08
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol?
The IUPAC name of 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol (CID 66714940) is 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol.
What is the SMILES notation for 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol?
The canonical SMILES for 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol is Nc1ncc(CN[C@@H]2C[C@H]2c2ccc(-c3cccc(O)c3)cc2)cn1.
What is the InChIKey of 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol?
The InChIKey is LHGWKSSSHJWPDK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H20N4O/c21-20-23-11-13(12-24-20)10-22-19-9-18(19)15-6-4-14(5-7-15)16-2-1-3-17(25)8-16/h1-8,11-12,18-19,22,25H,9-10H2,(H2,21,23,24)/t18-,19+/m0/s1.
What are the key properties of 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol?
3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol has a molecular weight of 332.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,2R)-2-[(2-aminopyrimidin-5-yl)methylamino]cyclopropyl]phenyl]phenol is sourced from PubChem (CID 66714940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).