1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea

C13H15N5O2S — CID 126757106

IUPAC1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
SMILESCNC(=O)NC1CC2=C(C=O)CN=C(c3nccs3)N2C1
InChIInChI=1S/C13H15N5O2S/c1-14-13(20)17-9-4-10-8(7-19)5-16-11(18(10)6-9)12-15-2-3-21-12/h2-3,7,9H,4-6H2,1H3,(H2,14,17,20)
InChIKeyYXYLFNMMFVQDMU-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.36
Rot. Bonds3

About 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea

1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea (PubChem CID 126757106) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
PubChem CID126757106
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
SMILESCNC(=O)NC1CC2=C(C=O)CN=C(c3nccs3)N2C1
InChIInChI=1S/C13H15N5O2S/c1-14-13(20)17-9-4-10-8(7-19)5-16-11(18(10)6-9)12-15-2-3-21-12/h2-3,7,9H,4-6H2,1H3,(H2,14,17,20)
InChIKeyYXYLFNMMFVQDMU-UHFFFAOYSA-N
XLogP0.36
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
The IUPAC name of 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea (CID 126757106) is 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
The canonical SMILES for 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea is CNC(=O)NC1CC2=C(C=O)CN=C(c3nccs3)N2C1.
What is the InChIKey of 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
The InChIKey is YXYLFNMMFVQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-14-13(20)17-9-4-10-8(7-19)5-16-11(18(10)6-9)12-15-2-3-21-12/h2-3,7,9H,4-6H2,1H3,(H2,14,17,20).
What are the key properties of 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea has a molecular weight of 305.36 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-formyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea is sourced from PubChem (CID 126757106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).