4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine

C21H31N5OS — CID 142745798

IUPAC4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccnc(Nc2ccc(OCCCN3CCSCC3)cc2)n1
InChIInChI=1S/C21H31N5OS/c1-3-26(4-2)20-10-11-22-21(24-20)23-18-6-8-19(9-7-18)27-15-5-12-25-13-16-28-17-14-25/h6-11H,3-5,12-17H2,1-2H3,(H,22,23,24)
InChIKeyJDPIIFAYZUOYIP-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.88
Rot. Bonds10

About 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine

4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 142745798) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID142745798
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)c1ccnc(Nc2ccc(OCCCN3CCSCC3)cc2)n1
InChIInChI=1S/C21H31N5OS/c1-3-26(4-2)20-10-11-22-21(24-20)23-18-6-8-19(9-7-18)27-15-5-12-25-13-16-28-17-14-25/h6-11H,3-5,12-17H2,1-2H3,(H,22,23,24)
InChIKeyJDPIIFAYZUOYIP-UHFFFAOYSA-N
XLogP3.88
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 198995
CID 198995
CID 1484610
CID 1484610
CID 802942
CID 802942
CID 3496894
CID 3496894
CID 70702137
CID 70702137
CID 445957
CID 445957
CID 44433472
CID 44433472
CID 11345983
CID 11345983
CID 6538986
CID 6538986
CID 6539003
CID 6539003
CID 6539004
CID 6539004
CID 91937745
CID 91937745

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 142745798) is 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine is CCN(CC)c1ccnc(Nc2ccc(OCCCN3CCSCC3)cc2)n1.
What is the InChIKey of 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JDPIIFAYZUOYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-3-26(4-2)20-10-11-22-21(24-20)23-18-6-8-19(9-7-18)27-15-5-12-25-13-16-28-17-14-25/h6-11H,3-5,12-17H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine?
4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 401.58 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 142745798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).