4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine

C19H14N6O2 — CID 59588232

IUPAC4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc(-c3ncn[nH]3)cc2)n1
InChIInChI=1S/C19H14N6O2/c1-4-14(5-2-12(1)18-21-10-22-25-18)23-19-20-8-7-15(24-19)13-3-6-16-17(9-13)27-11-26-16/h1-10H,11H2,(H,20,23,24)(H,21,22,25)
InChIKeyXDRQTDVJEHJICQ-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.40
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine

4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine (PubChem CID 59588232) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine
PubChem CID59588232
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine
SMILESc1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc(-c3ncn[nH]3)cc2)n1
InChIInChI=1S/C19H14N6O2/c1-4-14(5-2-12(1)18-21-10-22-25-18)23-19-20-8-7-15(24-19)13-3-6-16-17(9-13)27-11-26-16/h1-10H,11H2,(H,20,23,24)(H,21,22,25)
InChIKeyXDRQTDVJEHJICQ-UHFFFAOYSA-N
XLogP3.40
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 11724549
6-[2-(4-fluoroanilino)pyrimidin-4-yl]-4H-1,4-benzoxazin-3-one
CID 10042614
3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
CID 172676697
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 166202904
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 11912862

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine (CID 59588232) is 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine is c1cc(-c2ccc3c(c2)OCO3)nc(Nc2ccc(-c3ncn[nH]3)cc2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine?
The InChIKey is XDRQTDVJEHJICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2/c1-4-14(5-2-12(1)18-21-10-22-25-18)23-19-20-8-7-15(24-19)13-3-6-16-17(9-13)27-11-26-16/h1-10H,11H2,(H,20,23,24)(H,21,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine has a molecular weight of 358.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59588232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).