3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide

C25H31BrN6O — CID 59757861

IUPAC3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C25H31BrN6O/c1-3-32(4-2)17-16-27-23(33)15-12-19-10-13-21(14-11-19)30-25-28-18-22(26)24(31-25)29-20-8-6-5-7-9-20/h5-11,13-14,18H,3-4,12,15-17H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJLPFYLSMXAXOBP-UHFFFAOYSA-N
MW511.47 g/mol
LogP5.12
Rot. Bonds12

About 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide

3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 59757861) has the molecular formula C25H31BrN6O and a molecular weight of 511.47 g/mol. Its IUPAC name is 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
PubChem CID59757861
Molecular FormulaC25H31BrN6O
Molecular Weight511.47 g/mol
Exact Mass510.17
IUPAC Name3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C25H31BrN6O/c1-3-32(4-2)17-16-27-23(33)15-12-19-10-13-21(14-11-19)30-25-28-18-22(26)24(31-25)29-20-8-6-5-7-9-20/h5-11,13-14,18H,3-4,12,15-17H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJLPFYLSMXAXOBP-UHFFFAOYSA-N
XLogP5.12
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The IUPAC name of 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide (CID 59757861) is 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCNC(=O)CCc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
The InChIKey is JLPFYLSMXAXOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O/c1-3-32(4-2)17-16-27-23(33)15-12-19-10-13-21(14-11-19)30-25-28-18-22(26)24(31-25)29-20-8-6-5-7-9-20/h5-11,13-14,18H,3-4,12,15-17H2,1-2H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide?
3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 511.47 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 59757861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).