[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea

C24H25N7O — CID 90032416

IUPAC[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea
SMILESNC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C24H25N7O/c25-23(32)28-14-18-12-17-8-4-5-9-21(17)31(18)24-29-20-10-11-26-15-19(20)22(30-24)27-13-16-6-2-1-3-7-16/h1-9,12,26H,10-11,13-15H2,(H3,25,28,32)(H,27,29,30)
InChIKeyRJZNWKAKDAFWAH-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.85
Rot. Bonds6

About [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea

[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea (PubChem CID 90032416) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea.

Molecular Properties

Compound Name[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea
PubChem CID90032416
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea
SMILESNC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C24H25N7O/c25-23(32)28-14-18-12-17-8-4-5-9-21(17)31(18)24-29-20-10-11-26-15-19(20)22(30-24)27-13-16-6-2-1-3-7-16/h1-9,12,26H,10-11,13-15H2,(H3,25,28,32)(H,27,29,30)
InChIKeyRJZNWKAKDAFWAH-UHFFFAOYSA-N
XLogP2.85
TPSA109.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea?
The IUPAC name of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea (CID 90032416) is [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea.
What is the SMILES notation for [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea?
The canonical SMILES for [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea is NC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2.
What is the InChIKey of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea?
The InChIKey is RJZNWKAKDAFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c25-23(32)28-14-18-12-17-8-4-5-9-21(17)31(18)24-29-20-10-11-26-15-19(20)22(30-24)27-13-16-6-2-1-3-7-16/h1-9,12,26H,10-11,13-15H2,(H3,25,28,32)(H,27,29,30).
What are the key properties of [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea?
[1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea has a molecular weight of 427.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indol-2-yl]methylurea is sourced from PubChem (CID 90032416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).