(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid

C13H20N4O2 — CID 120964365

IUPAC(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1cc(NCC2CC2)ncn1)C(=O)O
InChIInChI=1S/C13H20N4O2/c1-8(2)12(13(18)19)17-11-5-10(15-7-16-11)14-6-9-3-4-9/h5,7-9,12H,3-4,6H2,1-2H3,(H,18,19)(H2,14,15,16,17)/t12-/m0/s1
InChIKeyNLBFKZNUVSTMPJ-LBPRGKRZSA-N
MW264.33 g/mol
LogP1.82
Rot. Bonds7

About (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid

(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 120964365) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
PubChem CID120964365
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1cc(NCC2CC2)ncn1)C(=O)O
InChIInChI=1S/C13H20N4O2/c1-8(2)12(13(18)19)17-11-5-10(15-7-16-11)14-6-9-3-4-9/h5,7-9,12H,3-4,6H2,1-2H3,(H,18,19)(H2,14,15,16,17)/t12-/m0/s1
InChIKeyNLBFKZNUVSTMPJ-LBPRGKRZSA-N
XLogP1.82
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964740
3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid
CID 115264351
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 120964315
2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]-methylamino]acetic acid
CID 120965297
4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526419
4-N-(4-aminobutan-2-yl)-6-N-(cyclopentylmethyl)pyrimidine-4,6-diamine
CID 115263990
4-N-(4-aminobutan-2-yl)-6-N-(cyclobutylmethyl)pyrimidine-4,6-diamine
CID 115263991
4-N-[(4-methylcyclohexyl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80828903
N-(cyclopropylmethyl)-6-methylsulfanylpyrimidin-4-amine
CID 106972538
1-[3-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 75390795
(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
CID 122049425
(1R)-1-[1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanol
CID 97245444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid (CID 120964365) is (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1cc(NCC2CC2)ncn1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is NLBFKZNUVSTMPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8(2)12(13(18)19)17-11-5-10(15-7-16-11)14-6-9-3-4-9/h5,7-9,12H,3-4,6H2,1-2H3,(H,18,19)(H2,14,15,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 120964365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).