2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine

C21H20N4O2 — CID 112932953

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
SMILESc1ccc(-c2cc(NC3CC3)nc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-2-4-15(5-3-1)17-11-20(23-16-7-8-16)25-21(24-17)22-12-14-6-9-18-19(10-14)27-13-26-18/h1-6,9-11,16H,7-8,12-13H2,(H2,22,23,24,25)
InChIKeyTXUOUXWBAQANME-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.06
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine (PubChem CID 112932953) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
PubChem CID112932953
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
SMILESc1ccc(-c2cc(NC3CC3)nc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H20N4O2/c1-2-4-15(5-3-1)17-11-20(23-16-7-8-16)25-21(24-17)22-12-14-6-9-18-19(10-14)27-13-26-18/h1-6,9-11,16H,7-8,12-13H2,(H2,22,23,24,25)
InChIKeyTXUOUXWBAQANME-UHFFFAOYSA-N
XLogP4.06
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112933059
4-N-cyclopropyl-2-N-[(2-methylphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112932942
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
4-N-cyclopropyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112932919
4-N-cyclopropyl-2-N-(2-methylpropyl)-6-phenylpyrimidine-2,4-diamine
CID 112932921
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
2-N-[2-(3-chlorophenyl)ethyl]-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932996
4-N-cycloheptyl-6-phenyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112937172

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine (CID 112932953) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine is c1ccc(-c2cc(NC3CC3)nc(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
The InChIKey is TXUOUXWBAQANME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-4-15(5-3-1)17-11-20(23-16-7-8-16)25-21(24-17)22-12-14-6-9-18-19(10-14)27-13-26-18/h1-6,9-11,16H,7-8,12-13H2,(H2,22,23,24,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine has a molecular weight of 360.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112932953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).