4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

C26H25BrClN5 — CID 45267719

IUPAC4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(NCc2ccccn2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H25BrClN5/c1-18(33-26-15-25(31-17-32-26)30-16-23-7-2-3-12-29-23)24(20-5-4-6-21(27)14-20)13-19-8-10-22(28)11-9-19/h2-12,14-15,17-18,24H,13,16H2,1H3,(H2,30,31,32,33)/t18-,24+/m0/s1
InChIKeyLLYRFZGLUCVELT-MHECFPHRSA-N
MW522.88 g/mol
LogP6.73
Rot. Bonds9

About 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine

4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 45267719) has the molecular formula C26H25BrClN5 and a molecular weight of 522.88 g/mol. Its IUPAC name is 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID45267719
Molecular FormulaC26H25BrClN5
Molecular Weight522.88 g/mol
Exact Mass521.10
IUPAC Name4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1cc(NCc2ccccn2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C26H25BrClN5/c1-18(33-26-15-25(31-17-32-26)30-16-23-7-2-3-12-29-23)24(20-5-4-6-21(27)14-20)13-19-8-10-22(28)11-9-19/h2-12,14-15,17-18,24H,13,16H2,1H3,(H2,30,31,32,33)/t18-,24+/m0/s1
InChIKeyLLYRFZGLUCVELT-MHECFPHRSA-N
XLogP6.73
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.88
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine (CID 45267719) is 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine is C[C@H](Nc1cc(NCc2ccccn2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is LLYRFZGLUCVELT-MHECFPHRSA-N. The full InChI is InChI=1S/C26H25BrClN5/c1-18(33-26-15-25(31-17-32-26)30-16-23-7-2-3-12-29-23)24(20-5-4-6-21(27)14-20)13-19-8-10-22(28)11-9-19/h2-12,14-15,17-18,24H,13,16H2,1H3,(H2,30,31,32,33)/t18-,24+/m0/s1.
What are the key properties of 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine?
4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 522.88 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 45267719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).