4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine

C20H18N6O2 — CID 176893662

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc2c(-c3cc(NCc4ccc5c(c4)OCO5)nc(N)n3)cccc2n1
InChIInChI=1S/C20H18N6O2/c1-26-10-14-13(3-2-4-15(14)25-26)16-8-19(24-20(21)23-16)22-9-12-5-6-17-18(7-12)28-11-27-17/h2-8,10H,9,11H2,1H3,(H3,21,22,23,24)
InChIKeyKNNPQOPJYUQFDO-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.95
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 176893662) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine
PubChem CID176893662
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc2c(-c3cc(NCc4ccc5c(c4)OCO5)nc(N)n3)cccc2n1
InChIInChI=1S/C20H18N6O2/c1-26-10-14-13(3-2-4-15(14)25-26)16-8-19(24-20(21)23-16)22-9-12-5-6-17-18(7-12)28-11-27-17/h2-8,10H,9,11H2,1H3,(H3,21,22,23,24)
InChIKeyKNNPQOPJYUQFDO-UHFFFAOYSA-N
XLogP2.95
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine (CID 176893662) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine is Cn1cc2c(-c3cc(NCc4ccc5c(c4)OCO5)nc(N)n3)cccc2n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is KNNPQOPJYUQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-26-10-14-13(3-2-4-15(14)25-26)16-8-19(24-20(21)23-16)22-9-12-5-6-17-18(7-12)28-11-27-17/h2-8,10H,9,11H2,1H3,(H3,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 374.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-methylindazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176893662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).