(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal

C10H13ClFN3O — CID 86714733

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal
SMILESCC(C)(C)[C@@H](C=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C10H13ClFN3O/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4-5,7H,1-3H3,(H,13,14,15)/t7-/m1/s1
InChIKeyBBXUINQOSQKIQN-SSDOTTSWSA-N
MW245.69 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal (PubChem CID 86714733) has the molecular formula C10H13ClFN3O and a molecular weight of 245.69 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal
PubChem CID86714733
Molecular FormulaC10H13ClFN3O
Molecular Weight245.69 g/mol
Exact Mass245.07
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal
SMILESCC(C)(C)[C@@H](C=O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C10H13ClFN3O/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4-5,7H,1-3H3,(H,13,14,15)/t7-/m1/s1
InChIKeyBBXUINQOSQKIQN-SSDOTTSWSA-N
XLogP2.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal (CID 86714733) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal is CC(C)(C)[C@@H](C=O)Nc1nc(Cl)ncc1F.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal?
The InChIKey is BBXUINQOSQKIQN-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c1-10(2,3)7(5-16)14-8-6(12)4-13-9(11)15-8/h4-5,7H,1-3H3,(H,13,14,15)/t7-/m1/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal has a molecular weight of 245.69 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutanal is sourced from PubChem (CID 86714733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).