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

C17H20N4O2 — CID 120964315

IUPAC(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(NCC2CC2)ncn1
InChIInChI=1S/C17H20N4O2/c22-17(23)14(8-12-4-2-1-3-5-12)21-16-9-15(19-11-20-16)18-10-13-6-7-13/h1-5,9,11,13-14H,6-8,10H2,(H,22,23)(H2,18,19,20,21)/t14-/m0/s1
InChIKeyKTCYFJJNQICPOU-AWEZNQCLSA-N
MW312.37 g/mol
LogP2.41
Rot. Bonds8

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

(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 120964315) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID120964315
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(NCC2CC2)ncn1
InChIInChI=1S/C17H20N4O2/c22-17(23)14(8-12-4-2-1-3-5-12)21-16-9-15(19-11-20-16)18-10-13-6-7-13/h1-5,9,11,13-14H,6-8,10H2,(H,22,23)(H2,18,19,20,21)/t14-/m0/s1
InChIKeyKTCYFJJNQICPOU-AWEZNQCLSA-N
XLogP2.41
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964365
(2R)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 120964740
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
(2S)-3-phenyl-2-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]propanoic acid
CID 120964320
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
3-[[6-(cyclobutylmethylamino)pyrimidin-4-yl]amino]butanoic acid
CID 115264351
(2R)-2-[(4-methylcyclohexyl)methylamino]-3-phenylpropanoic acid
CID 99779349
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 120964315) is (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1cc(NCC2CC2)ncn1.
What is the InChIKey of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is KTCYFJJNQICPOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(23)14(8-12-4-2-1-3-5-12)21-16-9-15(19-11-20-16)18-10-13-6-7-13/h1-5,9,11,13-14H,6-8,10H2,(H,22,23)(H2,18,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.41, 8 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-phenylpropanoic acid is sourced from PubChem (CID 120964315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).