4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol

C20H22N4O — CID 69020037

IUPAC4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol
SMILESC[C@H](Nc1cc(N)nc(CCc2ccc(O)cc2)n1)c1ccccc1
InChIInChI=1S/C20H22N4O/c1-14(16-5-3-2-4-6-16)22-20-13-18(21)23-19(24-20)12-9-15-7-10-17(25)11-8-15/h2-8,10-11,13-14,25H,9,12H2,1H3,(H3,21,22,23,24)/t14-/m0/s1
InChIKeyNEOHKGFAOGMWPZ-AWEZNQCLSA-N
MW334.42 g/mol
LogP3.72
Rot. Bonds6

About 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol

4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol (PubChem CID 69020037) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol
PubChem CID69020037
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol
SMILESC[C@H](Nc1cc(N)nc(CCc2ccc(O)cc2)n1)c1ccccc1
InChIInChI=1S/C20H22N4O/c1-14(16-5-3-2-4-6-16)22-20-13-18(21)23-19(24-20)12-9-15-7-10-17(25)11-8-15/h2-8,10-11,13-14,25H,9,12H2,1H3,(H3,21,22,23,24)/t14-/m0/s1
InChIKeyNEOHKGFAOGMWPZ-AWEZNQCLSA-N
XLogP3.72
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol?
The IUPAC name of 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol (CID 69020037) is 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol is C[C@H](Nc1cc(N)nc(CCc2ccc(O)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol?
The InChIKey is NEOHKGFAOGMWPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14(16-5-3-2-4-6-16)22-20-13-18(21)23-19(24-20)12-9-15-7-10-17(25)11-8-15/h2-8,10-11,13-14,25H,9,12H2,1H3,(H3,21,22,23,24)/t14-/m0/s1.
What are the key properties of 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol?
4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol has a molecular weight of 334.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]ethyl]phenol is sourced from PubChem (CID 69020037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).