4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

C20H25N7O — CID 166634880

IUPAC4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESc1cc(CN2CCOCC2)cc(Nc2nccc(NCCc3cnc[nH]3)n2)c1
InChIInChI=1S/C20H25N7O/c1-2-16(14-27-8-10-28-11-9-27)12-17(3-1)25-20-23-7-5-19(26-20)22-6-4-18-13-21-15-24-18/h1-3,5,7,12-13,15H,4,6,8-11,14H2,(H,21,24)(H2,22,23,25,26)
InChIKeyFTIGOWUZQQHANO-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.43
Rot. Bonds8

About 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166634880) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID166634880
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESc1cc(CN2CCOCC2)cc(Nc2nccc(NCCc3cnc[nH]3)n2)c1
InChIInChI=1S/C20H25N7O/c1-2-16(14-27-8-10-28-11-9-27)12-17(3-1)25-20-23-7-5-19(26-20)22-6-4-18-13-21-15-24-18/h1-3,5,7,12-13,15H,4,6,8-11,14H2,(H,21,24)(H2,22,23,25,26)
InChIKeyFTIGOWUZQQHANO-UHFFFAOYSA-N
XLogP2.43
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 166634880) is 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is c1cc(CN2CCOCC2)cc(Nc2nccc(NCCc3cnc[nH]3)n2)c1.
What is the InChIKey of 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is FTIGOWUZQQHANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-2-16(14-27-8-10-28-11-9-27)12-17(3-1)25-20-23-7-5-19(26-20)22-6-4-18-13-21-15-24-18/h1-3,5,7,12-13,15H,4,6,8-11,14H2,(H,21,24)(H2,22,23,25,26).
What are the key properties of 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 379.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166634880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).