(2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

C17H22N4O6 — CID 53234948

IUPAC(2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C13H16N4O.C4H6O5/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-2(4(8)9)1-3(6)7/h4-9H,1-3H3,(H,15,16,17);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyJHWXDZHDRHFOBX-WNQIDUERSA-N
MW378.39 g/mol
LogP1.27
Rot. Bonds7

About (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine

(2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (PubChem CID 53234948) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name(2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
PubChem CID53234948
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name(2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C13H16N4O.C4H6O5/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-2(4(8)9)1-3(6)7/h4-9H,1-3H3,(H,15,16,17);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyJHWXDZHDRHFOBX-WNQIDUERSA-N
XLogP1.27
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-Methoxy-N-(1-methylethyl)-2-(2-pyridinyl)-4-pyrimidinamine
CID 1470715
4-[(5-Methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butan-1-ol
CID 70684600
US10584134, Example 2-5
CID 70914808
US10584134, Example 2-9
CID 70914815
4-[(5-Methoxy-2-pyridin-2-ylpyrimidin-4-yl)amino]butanoic acid
CID 70690931
US10584134, Example 2-10
CID 70914816
3-(carboxymethyl)-3-hydroxypentanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
CID 53234789
(E)-but-2-enedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
CID 53234790
butanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
CID 53234792
N-butan-2-yl-5-methoxy-2-pyridin-2-ylpyrimidin-4-amine
CID 53234871
2-Hydroxybutanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)
CID 67126904
Butanedioate;bis((5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-propan-2-ylazanium)
CID 67126935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine (CID 53234948) is (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is COc1cnc(-c2ccccn2)nc1NC(C)C.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is JHWXDZHDRHFOBX-WNQIDUERSA-N. The full InChI is InChI=1S/C13H16N4O.C4H6O5/c1-9(2)16-13-11(18-3)8-15-12(17-13)10-6-4-5-7-14-10;5-2(4(8)9)1-3(6)7/h4-9H,1-3H3,(H,15,16,17);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine?
(2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 378.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxybutanedioic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 53234948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).