2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen

C20H24N6O3 — CID 161110844

IUPAC2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
SMILESCc1cc(Nc2cc(NC3CCOCC3)nc(-c3ccc4c(c3)OCO4)n2)n[nH]1.[H][H]
InChIInChI=1S/C20H22N6O3.H2/c1-12-8-19(26-25-12)22-18-10-17(21-14-4-6-27-7-5-14)23-20(24-18)13-2-3-15-16(9-13)29-11-28-15;/h2-3,8-10,14H,4-7,11H2,1H3,(H3,21,22,23,24,25,26);1H
InChIKeyUJQZKMJZUJRWDO-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.48
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen

2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen (PubChem CID 161110844) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
PubChem CID161110844
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
SMILESCc1cc(Nc2cc(NC3CCOCC3)nc(-c3ccc4c(c3)OCO4)n2)n[nH]1.[H][H]
InChIInChI=1S/C20H22N6O3.H2/c1-12-8-19(26-25-12)22-18-10-17(21-14-4-6-27-7-5-14)23-20(24-18)13-2-3-15-16(9-13)29-11-28-15;/h2-3,8-10,14H,4-7,11H2,1H3,(H3,21,22,23,24,25,26);1H
InChIKeyUJQZKMJZUJRWDO-UHFFFAOYSA-N
XLogP3.48
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
CID 159162136
5-methyl-N-(oxan-4-yl)-1H-pyrazol-3-amine;hydrochloride
CID 67008553
2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90977357
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpyrimidine-4,6-diamine
CID 112879556
5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 68953561
6,7-dimethoxy-N-(5-methyl-1H-pyrazol-3-yl)-1-[(3S)-oxolan-3-yl]oxyisoquinolin-3-amine
CID 68858014
N-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578682
2-(1,3-benzodioxol-5-yl)-5-bromo-6-cyclopropyl-N-methylpyrimidin-4-amine
CID 66297835
4-N-cyclopropyl-6-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112879570
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
4-(1,3-benzodioxol-5-yl)-N-cyclopentyl-1,3-thiazol-2-amine
CID 8961741

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen (CID 161110844) is 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen is Cc1cc(Nc2cc(NC3CCOCC3)nc(-c3ccc4c(c3)OCO4)n2)n[nH]1.[H][H].
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
The InChIKey is UJQZKMJZUJRWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3.H2/c1-12-8-19(26-25-12)22-18-10-17(21-14-4-6-27-7-5-14)23-20(24-18)13-2-3-15-16(9-13)29-11-28-15;/h2-3,8-10,14H,4-7,11H2,1H3,(H3,21,22,23,24,25,26);1H.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen?
2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen has a molecular weight of 396.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen is sourced from PubChem (CID 161110844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).