(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol

C12H21N5O — CID 53258745

IUPAC(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol
SMILESCN[C@H]1CN(c2cc(C(C)C)nc(N)n2)C[C@@H]1O
InChIInChI=1S/C12H21N5O/c1-7(2)8-4-11(16-12(13)15-8)17-5-9(14-3)10(18)6-17/h4,7,9-10,14,18H,5-6H2,1-3H3,(H2,13,15,16)/t9-,10-/m0/s1
InChIKeyNGOKPMOOFWKDOA-UWVGGRQHSA-N
MW251.33 g/mol
LogP-0.05
Rot. Bonds3

About (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol

(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol (PubChem CID 53258745) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol
PubChem CID53258745
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol
SMILESCN[C@H]1CN(c2cc(C(C)C)nc(N)n2)C[C@@H]1O
InChIInChI=1S/C12H21N5O/c1-7(2)8-4-11(16-12(13)15-8)17-5-9(14-3)10(18)6-17/h4,7,9-10,14,18H,5-6H2,1-3H3,(H2,13,15,16)/t9-,10-/m0/s1
InChIKeyNGOKPMOOFWKDOA-UWVGGRQHSA-N
XLogP-0.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol (CID 53258745) is (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol is CN[C@H]1CN(c2cc(C(C)C)nc(N)n2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol?
The InChIKey is NGOKPMOOFWKDOA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N5O/c1-7(2)8-4-11(16-12(13)15-8)17-5-9(14-3)10(18)6-17/h4,7,9-10,14,18H,5-6H2,1-3H3,(H2,13,15,16)/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol?
(3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol has a molecular weight of 251.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-6-propan-2-ylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol is sourced from PubChem (CID 53258745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).