5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C26H31ClN6O4 — CID 53319963

IUPAC5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIInChI=1S/C26H31ClN6O4/c1-34-23-15-18(32-7-11-36-12-8-32)3-5-21(23)29-25-20(27)17-28-26(31-25)30-22-6-4-19(16-24(22)35-2)33-9-13-37-14-10-33/h3-6,15-17H,7-14H2,1-2H3,(H2,28,29,30,31)
InChIKeyDNVHYSBDUBOLFU-UHFFFAOYSA-N
MW527.03 g/mol
LogP4.31
Rot. Bonds8

About 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 53319963) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID53319963
Molecular FormulaC26H31ClN6O4
Molecular Weight527.03 g/mol
Exact Mass526.21
IUPAC Name5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIInChI=1S/C26H31ClN6O4/c1-34-23-15-18(32-7-11-36-12-8-32)3-5-21(23)29-25-20(27)17-28-26(31-25)30-22-6-4-19(16-24(22)35-2)33-9-13-37-14-10-33/h3-6,15-17H,7-14H2,1-2H3,(H2,28,29,30,31)
InChIKeyDNVHYSBDUBOLFU-UHFFFAOYSA-N
XLogP4.31
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.03
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 53319963) is 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1.
What is the InChIKey of 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DNVHYSBDUBOLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-34-23-15-18(32-7-11-36-12-8-32)3-5-21(23)29-25-20(27)17-28-26(31-25)30-22-6-4-19(16-24(22)35-2)33-9-13-37-14-10-33/h3-6,15-17H,7-14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 527.03 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N,4-N-bis(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53319963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).