(2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C13H22N4O — CID 91782398

IUPAC(2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cc(C2CC(N)C2)ncn1
InChIInChI=1S/C13H22N4O/c1-8(2)12(6-18)17-13-5-11(15-7-16-13)9-3-10(14)4-9/h5,7-10,12,18H,3-4,6,14H2,1-2H3,(H,15,16,17)/t9?,10?,12-/m1/s1
InChIKeyXJTFLXFYTYMWER-RTYFJBAXSA-N
MW250.35 g/mol
LogP1.11
Rot. Bonds5

About (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 91782398) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID91782398
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cc(C2CC(N)C2)ncn1
InChIInChI=1S/C13H22N4O/c1-8(2)12(6-18)17-13-5-11(15-7-16-13)9-3-10(14)4-9/h5,7-10,12,18H,3-4,6,14H2,1-2H3,(H,15,16,17)/t9?,10?,12-/m1/s1
InChIKeyXJTFLXFYTYMWER-RTYFJBAXSA-N
XLogP1.11
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 91782398) is (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1cc(C2CC(N)C2)ncn1.
What is the InChIKey of (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is XJTFLXFYTYMWER-RTYFJBAXSA-N. The full InChI is InChI=1S/C13H22N4O/c1-8(2)12(6-18)17-13-5-11(15-7-16-13)9-3-10(14)4-9/h5,7-10,12,18H,3-4,6,14H2,1-2H3,(H,15,16,17)/t9?,10?,12-/m1/s1.
What are the key properties of (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 250.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 91782398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).