5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C23H22ClN5OS — CID 11612155

IUPAC5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3csc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C23H22ClN5OS/c24-20-10-16(14-31-20)11-27-18-8-6-17(7-9-18)21-19(28-23(26)29-22(21)25)13-30-12-15-4-2-1-3-5-15/h1-10,14,27H,11-13H2,(H4,25,26,28,29)
InChIKeyFQUNLLIRLOFAFL-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.35
Rot. Bonds8

About 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11612155) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11612155
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(NCc3csc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C23H22ClN5OS/c24-20-10-16(14-31-20)11-27-18-8-6-17(7-9-18)21-19(28-23(26)29-22(21)25)13-30-12-15-4-2-1-3-5-15/h1-10,14,27H,11-13H2,(H4,25,26,28,29)
InChIKeyFQUNLLIRLOFAFL-UHFFFAOYSA-N
XLogP5.35
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[4-(methylsulfonyl)benzyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11225576
N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-2-(thiophen-3-yl)acetamide
CID 11178309
6-Benzyloxymethyl-5-[4-(4-chloro-benzylamino)-phenyl]-pyrimidine-2,4-diamine
CID 11282247
6-[(Benzyloxy)methyl]-5-(4-{[(2-chloropyridin-4-yl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11339816
2,4-Diaminopyrimidine-based antagonist, 13j
CID 11373823
2-(2-bromothiophen-3-yl)-N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)acetamide
CID 11455251
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-((3-methylbut-2-enyloxy)methyl)pyrimidine-2,4-diamine
CID 11431274
5-(4-{[(5-Chlorothiophen-3-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11617435
6-[(Benzyloxy)methyl]-5-(4-{[(5-chlorothiophen-2-yl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11655355
5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-(isopentyloxymethyl)pyrimidine-2,4-diamine
CID 11190594
(S)-5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-6-(tetrahydrofuran-2-yl)pyrimidine-2,4-diamine
CID 15949382
(R)-5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-6-(tetrahydrofuran-2-yl)pyrimidine-2,4-diamine
CID 44409785

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11612155) is 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(NCc3csc(Cl)c3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is FQUNLLIRLOFAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c24-20-10-16(14-31-20)11-27-18-8-6-17(7-9-18)21-19(28-23(26)29-22(21)25)13-30-12-15-4-2-1-3-5-15/h1-10,14,27H,11-13H2,(H4,25,26,28,29).
What are the key properties of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 451.98 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11612155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).