2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine

C18H27ClN6O4 — CID 159790674

IUPAC2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine
SMILESCC1(CO)COC1.CC1(COc2nccc(N)n2)COC1.Nc1ccnc(Cl)n1
InChIInChI=1S/C9H13N3O2.C5H10O2.C4H4ClN3/c1-9(4-13-5-9)6-14-8-11-3-2-7(10)12-8;1-5(2-6)3-7-4-5;5-4-7-2-1-3(6)8-4/h2-3H,4-6H2,1H3,(H2,10,11,12);6H,2-4H2,1H3;1-2H,(H2,6,7,8)
InChIKeyNINACNBPQBFDJI-UHFFFAOYSA-N
MW426.91 g/mol
LogP1.20
Rot. Bonds4

About 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine

2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine (PubChem CID 159790674) has the molecular formula C18H27ClN6O4 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine
PubChem CID159790674
Molecular FormulaC18H27ClN6O4
Molecular Weight426.91 g/mol
Exact Mass426.18
IUPAC Name2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine
SMILESCC1(CO)COC1.CC1(COc2nccc(N)n2)COC1.Nc1ccnc(Cl)n1
InChIInChI=1S/C9H13N3O2.C5H10O2.C4H4ClN3/c1-9(4-13-5-9)6-14-8-11-3-2-7(10)12-8;1-5(2-6)3-7-4-5;5-4-7-2-1-3(6)8-4/h2-3H,4-6H2,1H3,(H2,10,11,12);6H,2-4H2,1H3;1-2H,(H2,6,7,8)
InChIKeyNINACNBPQBFDJI-UHFFFAOYSA-N
XLogP1.20
TPSA151.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine?
The IUPAC name of 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine (CID 159790674) is 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine?
The canonical SMILES for 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine is CC1(CO)COC1.CC1(COc2nccc(N)n2)COC1.Nc1ccnc(Cl)n1.
What is the InChIKey of 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine?
The InChIKey is NINACNBPQBFDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.C5H10O2.C4H4ClN3/c1-9(4-13-5-9)6-14-8-11-3-2-7(10)12-8;1-5(2-6)3-7-4-5;5-4-7-2-1-3(6)8-4/h2-3H,4-6H2,1H3,(H2,10,11,12);6H,2-4H2,1H3;1-2H,(H2,6,7,8).
What are the key properties of 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine?
2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine has a molecular weight of 426.91 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidin-4-amine;(3-methyloxetan-3-yl)methanol;2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-4-amine is sourced from PubChem (CID 159790674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).