6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine

C17H21N7S — CID 143459404

IUPAC6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC)cc2)n1
InChIInChI=1S/C17H21N7S/c1-4-19-14-10-15(20-16-9-11(2)23-24-16)22-17(21-14)25-13-7-5-12(18-3)6-8-13/h5-10,18H,4H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyUEKMSKJEVLBJAW-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.88
Rot. Bonds7

About 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine

6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine (PubChem CID 143459404) has the molecular formula C17H21N7S and a molecular weight of 355.47 g/mol. Its IUPAC name is 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
PubChem CID143459404
Molecular FormulaC17H21N7S
Molecular Weight355.47 g/mol
Exact Mass355.16
IUPAC Name6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC)cc2)n1
InChIInChI=1S/C17H21N7S/c1-4-19-14-10-15(20-16-9-11(2)23-24-16)22-17(21-14)25-13-7-5-12(18-3)6-8-13/h5-10,18H,4H2,1-3H3,(H3,19,20,21,22,23,24)
InChIKeyUEKMSKJEVLBJAW-UHFFFAOYSA-N
XLogP3.88
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine (CID 143459404) is 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine is CCNc1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC)cc2)n1.
What is the InChIKey of 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
The InChIKey is UEKMSKJEVLBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S/c1-4-19-14-10-15(20-16-9-11(2)23-24-16)22-17(21-14)25-13-7-5-12(18-3)6-8-13/h5-10,18H,4H2,1-3H3,(H3,19,20,21,22,23,24).
What are the key properties of 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine?
6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine has a molecular weight of 355.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-[4-(methylamino)phenyl]sulfanyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 143459404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).