6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine

C15H22N6O — CID 129337250

IUPAC6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine
SMILESCn1nccc1CCNc1cc(N[C@H]2CCCOC2)ncn1
InChIInChI=1S/C15H22N6O/c1-21-13(5-7-19-21)4-6-16-14-9-15(18-11-17-14)20-12-3-2-8-22-10-12/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H2,16,17,18,20)/t12-/m0/s1
InChIKeyLKIFEJOWQQAJKT-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.46
Rot. Bonds6

About 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine

6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine (PubChem CID 129337250) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine
PubChem CID129337250
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine
SMILESCn1nccc1CCNc1cc(N[C@H]2CCCOC2)ncn1
InChIInChI=1S/C15H22N6O/c1-21-13(5-7-19-21)4-6-16-14-9-15(18-11-17-14)20-12-3-2-8-22-10-12/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H2,16,17,18,20)/t12-/m0/s1
InChIKeyLKIFEJOWQQAJKT-LBPRGKRZSA-N
XLogP1.46
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine (CID 129337250) is 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine is Cn1nccc1CCNc1cc(N[C@H]2CCCOC2)ncn1.
What is the InChIKey of 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine?
The InChIKey is LKIFEJOWQQAJKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-21-13(5-7-19-21)4-6-16-14-9-15(18-11-17-14)20-12-3-2-8-22-10-12/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H2,16,17,18,20)/t12-/m0/s1.
What are the key properties of 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine?
6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine has a molecular weight of 302.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 129337250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).