4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine

C27H34ClN5O3 — CID 58235875

IUPAC4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCCCc1ccccc1Nc1nc(Nc2cc(OCCN3CCOCC3)ccc2OC)ncc1Cl
InChIInChI=1S/C27H34ClN5O3/c1-3-4-7-20-8-5-6-9-23(20)30-26-22(28)19-29-27(32-26)31-24-18-21(10-11-25(24)34-2)36-17-14-33-12-15-35-16-13-33/h5-6,8-11,18-19H,3-4,7,12-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyHDDUSOQGURGKGC-UHFFFAOYSA-N
MW512.05 g/mol
LogP5.68
Rot. Bonds12

About 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 58235875) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID58235875
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC Name4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCCCc1ccccc1Nc1nc(Nc2cc(OCCN3CCOCC3)ccc2OC)ncc1Cl
InChIInChI=1S/C27H34ClN5O3/c1-3-4-7-20-8-5-6-9-23(20)30-26-22(28)19-29-27(32-26)31-24-18-21(10-11-25(24)34-2)36-17-14-33-12-15-35-16-13-33/h5-6,8-11,18-19H,3-4,7,12-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyHDDUSOQGURGKGC-UHFFFAOYSA-N
XLogP5.68
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
CID 88854428
CID 88854428
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane
CID 163468068
5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861921
2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 69390513
5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143861932
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 58235875) is 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine is CCCCc1ccccc1Nc1nc(Nc2cc(OCCN3CCOCC3)ccc2OC)ncc1Cl.
What is the InChIKey of 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HDDUSOQGURGKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-3-4-7-20-8-5-6-9-23(20)30-26-22(28)19-29-27(32-26)31-24-18-21(10-11-25(24)34-2)36-17-14-33-12-15-35-16-13-33/h5-6,8-11,18-19H,3-4,7,12-17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 512.05 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58235875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).