4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

C25H32N4O — CID 58199600

IUPAC4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCC(CCCN)Nc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C25H32N4O/c1-2-21(9-5-16-26)28-22-8-4-7-20(18-22)24-15-17-27-25(29-24)10-3-6-19-11-13-23(30)14-12-19/h4,7-8,11-15,17-18,21,28,30H,2-3,5-6,9-10,16,26H2,1H3
InChIKeyORZAZWAYYHCLCV-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.95
Rot. Bonds11

About 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199600) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199600
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCC(CCCN)Nc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C25H32N4O/c1-2-21(9-5-16-26)28-22-8-4-7-20(18-22)24-15-17-27-25(29-24)10-3-6-19-11-13-23(30)14-12-19/h4,7-8,11-15,17-18,21,28,30H,2-3,5-6,9-10,16,26H2,1H3
InChIKeyORZAZWAYYHCLCV-UHFFFAOYSA-N
XLogP4.95
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199600) is 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is CCC(CCCN)Nc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is ORZAZWAYYHCLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-2-21(9-5-16-26)28-22-8-4-7-20(18-22)24-15-17-27-25(29-24)10-3-6-19-11-13-23(30)14-12-19/h4,7-8,11-15,17-18,21,28,30H,2-3,5-6,9-10,16,26H2,1H3.
What are the key properties of 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 404.56 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(6-aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).